5-[(2S,3R)-1-(5-chloro-4-cyano-2-fluorophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]pyridine-2-carboxamide

C18H16ClFN4O2 — CID 70960702

IUPAC5-[(2S,3R)-1-(5-chloro-4-cyano-2-fluorophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]pyridine-2-carboxamide
SMILESC[C@@H]1N(c2cc(Cl)c(C#N)cc2F)CC[C@@]1(O)c1ccc(C(N)=O)nc1
InChIInChI=1S/C18H16ClFN4O2/c1-10-18(26,12-2-3-15(17(22)25)23-9-12)4-5-24(10)16-7-13(19)11(8-21)6-14(16)20/h2-3,6-7,9-10,26H,4-5H2,1H3,(H2,22,25)/t10-,18-/m0/s1
InChIKeyQEPSSHSPXSQBMT-YPMLDQLKSA-N
MW374.80 g/mol
LogP2.33
Rot. Bonds3

About 5-[(2S,3R)-1-(5-chloro-4-cyano-2-fluorophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]pyridine-2-carboxamide

5-[(2S,3R)-1-(5-chloro-4-cyano-2-fluorophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]pyridine-2-carboxamide (PubChem CID 70960702) has the molecular formula C18H16ClFN4O2 and a molecular weight of 374.80 g/mol. Its IUPAC name is 5-[(2S,3R)-1-(5-chloro-4-cyano-2-fluorophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[(2S,3R)-1-(5-chloro-4-cyano-2-fluorophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]pyridine-2-carboxamide
PubChem CID70960702
Molecular FormulaC18H16ClFN4O2
Molecular Weight374.80 g/mol
Exact Mass374.09
IUPAC Name5-[(2S,3R)-1-(5-chloro-4-cyano-2-fluorophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]pyridine-2-carboxamide
SMILESC[C@@H]1N(c2cc(Cl)c(C#N)cc2F)CC[C@@]1(O)c1ccc(C(N)=O)nc1
InChIInChI=1S/C18H16ClFN4O2/c1-10-18(26,12-2-3-15(17(22)25)23-9-12)4-5-24(10)16-7-13(19)11(8-21)6-14(16)20/h2-3,6-7,9-10,26H,4-5H2,1H3,(H2,22,25)/t10-,18-/m0/s1
InChIKeyQEPSSHSPXSQBMT-YPMLDQLKSA-N
XLogP2.33
TPSA103.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.80
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(2S,3R)-1-(5-chloro-4-cyano-2-fluorophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]pyridine-2-carboxamide?
The IUPAC name of 5-[(2S,3R)-1-(5-chloro-4-cyano-2-fluorophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]pyridine-2-carboxamide (CID 70960702) is 5-[(2S,3R)-1-(5-chloro-4-cyano-2-fluorophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]pyridine-2-carboxamide.
What is the SMILES notation for 5-[(2S,3R)-1-(5-chloro-4-cyano-2-fluorophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]pyridine-2-carboxamide?
The canonical SMILES for 5-[(2S,3R)-1-(5-chloro-4-cyano-2-fluorophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]pyridine-2-carboxamide is C[C@@H]1N(c2cc(Cl)c(C#N)cc2F)CC[C@@]1(O)c1ccc(C(N)=O)nc1.
What is the InChIKey of 5-[(2S,3R)-1-(5-chloro-4-cyano-2-fluorophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]pyridine-2-carboxamide?
The InChIKey is QEPSSHSPXSQBMT-YPMLDQLKSA-N. The full InChI is InChI=1S/C18H16ClFN4O2/c1-10-18(26,12-2-3-15(17(22)25)23-9-12)4-5-24(10)16-7-13(19)11(8-21)6-14(16)20/h2-3,6-7,9-10,26H,4-5H2,1H3,(H2,22,25)/t10-,18-/m0/s1.
What are the key properties of 5-[(2S,3R)-1-(5-chloro-4-cyano-2-fluorophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]pyridine-2-carboxamide?
5-[(2S,3R)-1-(5-chloro-4-cyano-2-fluorophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]pyridine-2-carboxamide has a molecular weight of 374.80 g/mol, XLogP of 2.33, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S,3R)-1-(5-chloro-4-cyano-2-fluorophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]pyridine-2-carboxamide is sourced from PubChem (CID 70960702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).